[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate

C54H81NO16S — CID 91417592

IUPAC[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate
SMILESC=CCN(CC=C)S(=O)(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)C[C@@H]1OC
InChIInChI=1S/C54H81NO16S/c1-13-23-55(24-14-2)72(59,60)71-50-37(10)65-45(28-43(50)62-12)68-49-36(9)64-44(27-42(49)61-11)67-47-32(5)17-16-18-38-30-63-51-46(56)35(8)25-41(54(38,51)58)52(57)66-40-26-39(20-19-33(47)6)69-53(29-40)22-21-34(7)48(70-53)31(4)15-3/h13-14,16-19,21-22,25,31-32,34,36-37,39-51,56,58H,1-2,15,20,23-24,26-30H2,3-12H3/t31?,32-,34-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48+,49-,50-,51+,53+,54+/m0/s1
InChIKeyAQRXZANYKKUXJL-IPORBMBPSA-N
MW1032.30 g/mol
LogP6.32
Rot. Bonds15

About [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate

[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate (PubChem CID 91417592) has the molecular formula C54H81NO16S and a molecular weight of 1032.30 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate
PubChem CID91417592
Molecular FormulaC54H81NO16S
Molecular Weight1032.30 g/mol
Exact Mass1031.53
IUPAC Name[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate
SMILESC=CCN(CC=C)S(=O)(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)C[C@@H]1OC
InChIInChI=1S/C54H81NO16S/c1-13-23-55(24-14-2)72(59,60)71-50-37(10)65-45(28-43(50)62-12)68-49-36(9)64-44(27-42(49)61-11)67-47-32(5)17-16-18-38-30-63-51-46(56)35(8)25-41(54(38,51)58)52(57)66-40-26-39(20-19-33(47)6)69-53(29-40)22-21-34(7)48(70-53)31(4)15-3/h13-14,16-19,21-22,25,31-32,34,36-37,39-51,56,58H,1-2,15,20,23-24,26-30H2,3-12H3/t31?,32-,34-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48+,49-,50-,51+,53+,54+/m0/s1
InChIKeyAQRXZANYKKUXJL-IPORBMBPSA-N
XLogP6.32
TPSA196.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.30
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate?
The IUPAC name of [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate (CID 91417592) is [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate.
What is the SMILES notation for [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate?
The canonical SMILES for [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate is C=CCN(CC=C)S(=O)(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)C[C@@H]1OC.
What is the InChIKey of [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate?
The InChIKey is AQRXZANYKKUXJL-IPORBMBPSA-N. The full InChI is InChI=1S/C54H81NO16S/c1-13-23-55(24-14-2)72(59,60)71-50-37(10)65-45(28-43(50)62-12)68-49-36(9)64-44(27-42(49)61-11)67-47-32(5)17-16-18-38-30-63-51-46(56)35(8)25-41(54(38,51)58)52(57)66-40-26-39(20-19-33(47)6)69-53(29-40)22-21-34(7)48(70-53)31(4)15-3/h13-14,16-19,21-22,25,31-32,34,36-37,39-51,56,58H,1-2,15,20,23-24,26-30H2,3-12H3/t31?,32-,34-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48+,49-,50-,51+,53+,54+/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate?
[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate has a molecular weight of 1032.30 g/mol, XLogP of 6.32, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] N,N-bis(prop-2-enyl)sulfamate is sourced from PubChem (CID 91417592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).